2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide

C13H20BrNOS — CID 43699738

IUPAC2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
SMILESCC(C)C(Br)C(=O)NC(c1cccs1)C(C)C
InChIInChI=1S/C13H20BrNOS/c1-8(2)11(14)13(16)15-12(9(3)4)10-6-5-7-17-10/h5-9,11-12H,1-4H3,(H,15,16)
InChIKeyYDLJPGYMNPKWKO-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.98
Rot. Bonds5

About 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide

2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide (PubChem CID 43699738) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
PubChem CID43699738
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
SMILESCC(C)C(Br)C(=O)NC(c1cccs1)C(C)C
InChIInChI=1S/C13H20BrNOS/c1-8(2)11(14)13(16)15-12(9(3)4)10-6-5-7-17-10/h5-9,11-12H,1-4H3,(H,15,16)
InChIKeyYDLJPGYMNPKWKO-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-methyl-1-thiophen-2-ylpropyl)urea
CID 47023834
2-bromo-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 63681207
2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 43709179
(2S)-2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 79024579
2-(aminomethyl)-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide
CID 65225067
2-(azetidin-3-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)propanamide
CID 116675609
6-amino-2-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)heptanamide
CID 65290946
2-(aminomethyl)-4,4-dimethyl-N-(2-methyl-1-thiophen-2-ylpropyl)pentanamide
CID 107471377
1,1-diethyl-3-(2-methyl-1-thiophen-2-ylpropyl)urea
CID 115575874
2-amino-N-(2-methyl-1-thiophen-2-ylpropyl)-2-phenylpropanamide
CID 62487540
methyl 2-bromo-3-[(2-methyl-1-thiophen-2-ylpropyl)amino]propanoate
CID 103244670
N-(2-methyl-1-thiophen-2-ylpropyl)hydroxylamine
CID 82685515

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide?
The IUPAC name of 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide (CID 43699738) is 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide is CC(C)C(Br)C(=O)NC(c1cccs1)C(C)C.
What is the InChIKey of 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide?
The InChIKey is YDLJPGYMNPKWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-8(2)11(14)13(16)15-12(9(3)4)10-6-5-7-17-10/h5-9,11-12H,1-4H3,(H,15,16).
What are the key properties of 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide?
2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide has a molecular weight of 318.28 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(2-methyl-1-thiophen-2-ylpropyl)butanamide is sourced from PubChem (CID 43699738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).